1-(4-aminophenyl)propane-1,2,3-triol

• ChemBase ID: 17888
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(C(C(CO)O)O)ccc(cc1)N
• Canonical SMILES: OCC(C(c1ccc(cc1)N)O)O
• InChI: InChI=1S/C9H13NO3/c10-7-3-1-6(2-4-7)9(13)8(12)5-11/h1-4,8-9,11-13H,5,10H2
• InChIKey: KKWRDXHQCFVSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)propane-1,2,3-triol
• IUPAC Traditional name: 1-(4-aminophenyl)propane-1,2,3-triol
• Synonyms: 1-(4-Amino-phenyl)-propane-1,2,3-triol; 1-(4-Aminophenyl)propane-1,2,3-triol

Database IDs

• MDL Number: MFCD03768210
• PubChem SID: 160981195
• PubChem CID: 3963739

CALCULATED PROPERTIES

• Acid pKa: 13.130364
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.90595263
• LogD (pH = 7.4): -0.883988
• Log P: -0.8836998
• Molar Refractivity: 49.4993 cm^3
• Polarizability: 18.86785 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false